#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:04:10 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289330 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132534
loop_
_publ_author_name
'Kim, Hyehwang'
'Lough, Alan'
'Qu, Zheng-Wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Addition and NN bond cleavage of diazo-compounds by
 phosphino-phosphenium cations.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1031
_journal_page_last               1034
_journal_paper_doi               10.1039/d3cc05728c
_journal_volume                  60
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Cl4 Ga, C36 H30 Cl N2 P2, C H Cl3'
_chemical_formula_sum            'C37 H31 Cl8 Ga N2 P2'
_chemical_formula_weight         918.963
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_Int_Tables_number      29
_audit_creation_date             2023-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-19 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.402(4)
_cell_length_b                   11.4012(12)
_cell_length_c                   16.4543(16)
_cell_measurement_reflns_used    3781
_cell_measurement_temperature    150.02
_cell_measurement_theta_max      19.53
_cell_measurement_theta_min      2.22
_cell_volume                     7954.6(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX4 (Bruker AXS, 2021)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150.02
_diffrn_measured_fraction_theta_full 0.9999
_diffrn_measured_fraction_theta_max 0.9999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1513
_diffrn_reflns_av_unetI/netI     0.1834
_diffrn_reflns_Laue_measured_fraction_full 0.9999
_diffrn_reflns_Laue_measured_fraction_max 0.9999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76114
_diffrn_reflns_point_group_measured_fraction_full 0.9875
_diffrn_reflns_point_group_measured_fraction_max 0.9875
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.96
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0718 after correction.
The Ratio of minimum to maximum transmission is 0.7619.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       block
_exptl_crystal_F_000             3726.741
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.3420
_refine_diff_density_min         -0.9420
_refine_diff_density_rms         0.1688
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.002(12)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             21.2010
_refine_ls_goodness_of_fit_ref   0.9821
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    124
_refine_ls_number_parameters     901
_refine_ls_number_reflns         13861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.9821
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.974
_reflns_limit_h_max              50
_reflns_limit_h_min              -50
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              -19
_reflns_number_gt                9590
_reflns_number_total             13861
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cc05728c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7132534--7132538.cif.'
_cod_original_sg_symbol_Hall     ' P 2c -2ac'
_cod_database_code               7132534
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C34(H34), C39(H39),
 C42(H42), C43(H43), C45(H45), C46(H46), C49(H49), C55(H55), C56(H56), C59(H59),
  C60(H60), C61(H61), C62(H62), C66(H66), C68(H68), C73(H73), C75(H75),
 C78(H78), C82(H82), C83(H83), C97(H97), C131(H131), C141(H141), C23(H23),
 C27(H27), C28(H28), C30(H30), C31(H31), C37(H37), C38(H38), C40(H40), C41(H41),
  C44(H44), C47(H47), C50(H50), C51(H51), C53(H53), C57(H57), C58(H58),
 C64(H64), C69(H69), C72(H72), C74(H74), C76(H76), C79(H79), C80(H80), C84(H84),
  C90(H90), C91(H91), C96(H96), C107(H107), C116(H116), C14(H14), C1(H1),
 C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x+1/2,y,z+1/2
4 x+1/2,-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Ga1 Ga 0.474244(14) 0.06850(6) 1.10538(3) 0.02466(17) Uani 1.000000 .
P4 P 0.63741(3) 0.01565(13) 0.16455(8) 0.0173(3) Uani 1.000000 .
P8 P 0.62601(3) 0.15090(13) 0.28873(8) 0.0169(3) Uani 1.000000 .
Cl8 Cl 0.48473(4) 0.20209(15) 1.19464(9) 0.0459(5) Uani 1.000000 .
Cl3 Cl 0.51788(4) 0.01298(18) 1.04844(9) 0.0461(5) Uani 1.000000 .
Cl10 Cl 0.45319(5) -0.07948(19) 1.16497(10) 0.0708(7) Uani 1.000000 .
N14 N 0.64270(10) 0.0239(4) 0.2773(3) 0.0181(11) Uani 1.000000 .
N16 N 0.62057(10) 0.1480(4) 0.1883(3) 0.0184(11) Uani 1.000000 .
C18 C 0.67895(13) -0.0032(5) 0.1429(4) 0.0217(14) Uani 1.000000 .
C20 C 0.68064(14) 0.2427(6) 0.3524(4) 0.0275(16) Uani 1.000000 .
H20 H 0.68755(14) 0.1638(6) 0.3573(4) 0.0330(19) Uiso 1.000000 R
C21 C 0.69057(16) 0.4473(6) 0.3695(4) 0.0356(18) Uani 1.000000 .
H21 H 0.70423(16) 0.5089(6) 0.3860(4) 0.043(2) Uiso 1.000000 R
C22 C 0.58242(13) -0.1118(5) 0.1500(4) 0.0254(15) Uani 1.000000 .
H22 H 0.57324(13) -0.0393(5) 0.1343(4) 0.0305(18) Uiso 1.000000 R
C24 C 0.68215(14) -0.1037(6) 0.3403(4) 0.0256(16) Uani 1.000000 .
H24 H 0.69771(14) -0.0724(6) 0.3049(4) 0.0308(19) Uiso 1.000000 R
C25 C 0.57509(13) 0.2361(5) 0.1208(3) 0.0241(16) Uani 1.000000 .
H25 H 0.56249(13) 0.1724(5) 0.1390(3) 0.0289(19) Uiso 1.000000 R
C26 C 0.65107(13) -0.0634(5) 0.3372(3) 0.0175(13) Uani 1.000000 .
C29 C 0.60708(12) 0.2405(5) 0.1392(3) 0.0165(13) Uani 1.000000 .
C34 C 0.63649(15) -0.1983(6) 0.4431(4) 0.0326(17) Uani 1.000000 .
H34 H 0.62083(15) -0.2318(6) 0.4772(4) 0.039(2) Uiso 1.000000 R
C39 C 0.62874(14) -0.1115(5) 0.3885(4) 0.0244(15) Uani 1.000000 .
H39 H 0.60760(14) -0.0841(5) 0.3861(4) 0.0293(18) Uiso 1.000000 R
C42 C 0.62757(14) -0.2238(5) 0.1906(3) 0.0218(14) Uani 1.000000 .
H42 H 0.64925(14) -0.2284(5) 0.2048(3) 0.0262(17) Uiso 1.000000 R
C43 C 0.74269(15) -0.0370(6) 0.1164(4) 0.0371(19) Uani 1.000000 .
H43 H 0.76460(15) -0.0486(6) 0.1075(4) 0.044(2) Uiso 1.000000 R
C45 C 0.56410(15) -0.2111(6) 0.1546(4) 0.0326(17) Uani 1.000000 .
H45 H 0.54213(15) -0.2063(6) 0.1438(4) 0.039(2) Uiso 1.000000 R
C46 C 0.66129(15) 0.4732(6) 0.3389(4) 0.0301(17) Uani 1.000000 .
H46 H 0.65468(15) 0.5525(6) 0.3345(4) 0.036(2) Uiso 1.000000 R
C48 C 0.59003(13) 0.1612(5) 0.3445(3) 0.0172(14) Uani 1.000000 .
C49 C 0.61218(14) 0.4210(5) 0.0678(4) 0.0250(15) Uani 1.000000 .
H49 H 0.62485(14) 0.4849(5) 0.0503(4) 0.0300(19) Uiso 1.000000 R
C52 C 0.65115(14) 0.2669(5) 0.3212(3) 0.0210(14) Uani 1.000000 .
C55 C 0.66770(15) -0.2361(5) 0.4475(4) 0.0272(16) Uani 1.000000 .
H55 H 0.67350(15) -0.2938(5) 0.4864(4) 0.0326(19) Uiso 1.000000 R
C56 C 0.58044(14) 0.4178(5) 0.0475(3) 0.0236(15) Uani 1.000000 .
H56 H 0.57149(14) 0.4778(5) 0.0147(3) 0.0284(18) Uiso 1.000000 R
C59 C 0.73246(14) 0.0618(6) 0.1585(4) 0.0327(17) Uani 1.000000 .
H59 H 0.74735(14) 0.1172(6) 0.1782(4) 0.039(2) Uiso 1.000000 R
C60 C 0.62544(13) 0.3327(5) 0.1131(3) 0.0193(14) Uani 1.000000 .
H60 H 0.64723(13) 0.3351(5) 0.1264(3) 0.0232(17) Uiso 1.000000 R
C61 C 0.56185(14) 0.3258(6) 0.0756(3) 0.0276(16) Uani 1.000000 .
H61 H 0.53993(14) 0.3246(6) 0.0637(3) 0.033(2) Uiso 1.000000 R
C62 C 0.53458(15) 0.1733(6) 0.4332(4) 0.0312(17) Uani 1.000000 .
H62 H 0.51564(15) 0.1768(6) 0.4640(4) 0.037(2) Uiso 1.000000 R
C65 C 0.61466(13) -0.1177(5) 0.1684(4) 0.0189(14) Uani 1.000000 .
C66 C 0.56362(13) 0.0981(5) 0.3190(4) 0.0244(16) Uani 1.000000 .
H66 H 0.56456(13) 0.0512(5) 0.2714(4) 0.0293(19) Uiso 1.000000 R
C68 C 0.68913(14) -0.0990(5) 0.0978(4) 0.0265(15) Uani 1.000000 .
H68 H 0.67428(14) -0.1511(5) 0.0741(4) 0.0318(18) Uiso 1.000000 R
C73 C 0.70022(13) 0.0795(5) 0.1717(4) 0.0258(15) Uani 1.000000 .
H73 H 0.69299(13) 0.1470(5) 0.2000(4) 0.0309(18) Uiso 1.000000 R
C75 C 0.72155(15) -0.1179(6) 0.0877(4) 0.0375(19) Uani 1.000000 .
H75 H 0.72885(15) -0.1866(6) 0.0610(4) 0.045(2) Uiso 1.000000 R
C78 C 0.64140(14) 0.3837(5) 0.3144(3) 0.0235(15) Uani 1.000000 .
H78 H 0.62116(14) 0.4016(5) 0.2930(3) 0.0282(18) Uiso 1.000000 R
C82 C 0.60909(16) -0.3233(6) 0.1923(4) 0.0315(17) Uani 1.000000 .
H82 H 0.61827(16) -0.3969(6) 0.2055(4) 0.038(2) Uiso 1.000000 R
C83 C 0.68997(15) -0.1911(6) 0.3965(4) 0.0287(16) Uani 1.000000 .
H83 H 0.71102(15) -0.2194(6) 0.3992(4) 0.0345(19) Uiso 1.000000 R
C97 C 0.57729(16) -0.3164(6) 0.1748(4) 0.0354(18) Uani 1.000000 .
H97 H 0.56458(16) -0.3849(6) 0.1767(4) 0.042(2) Uiso 1.000000 R
C131 C 0.58876(14) 0.2297(5) 0.4144(4) 0.0239(15) Uani 1.000000 .
H131 H 0.60686(14) 0.2714(5) 0.4324(4) 0.0286(19) Uiso 1.000000 R
C141 C 0.53620(14) 0.1045(6) 0.3635(4) 0.0303(17) Uani 1.000000 .
H141 H 0.51818(14) 0.0615(6) 0.3465(4) 0.036(2) Uiso 1.000000 R
Ga2 Ga 0.732459(15) -0.45042(6) 0.14210(3) 0.02982(18) Uani 1.000000 .
Cl9 Cl 0.68461(4) -0.41940(16) 0.10267(10) 0.0548(6) Uani 1.000000 .
Cl1 Cl 0.76517(4) -0.40892(16) 0.04478(9) 0.0428(5) Uani 1.000000 .
Cl7 Cl 0.74340(5) -0.34284(17) 0.24678(9) 0.0509(5) Uani 1.000000 .
P3 P 0.61191(3) 0.48749(13) 0.66423(8) 0.0165(3) Uani 1.000000 .
Cl6 Cl 0.62744(3) 0.46820(13) 0.53899(7) 0.0213(3) Uani 1.000000 .
P7 P 0.62417(3) 0.35840(14) 0.79193(8) 0.0173(3) Uani 1.000000 .
C13 C 0.57083(12) 0.4785(5) 0.6349(3) 0.0176(13) Uani 1.000000 .
N15 N 0.60472(10) 0.4789(4) 0.7773(3) 0.0172(11) Uani 1.000000 .
C19 C 0.59258(14) 0.5636(5) 0.8343(4) 0.0235(15) Uani 1.000000 .
C23 C 0.56495(16) 0.0510(6) 0.8769(4) 0.0319(17) Uani 1.000000 .
H23 H 0.55244(16) -0.0130(6) 0.8951(4) 0.038(2) Uiso 1.000000 R
C27 C 0.56078(15) 0.5913(6) 0.8324(4) 0.0284(16) Uani 1.000000 .
H27 H 0.54718(15) 0.5536(6) 0.7947(4) 0.0340(19) Uiso 1.000000 R
C28 C 0.66117(13) 0.6463(6) 0.6633(3) 0.0255(15) Uani 1.000000 .
H28 H 0.67417(13) 0.5804(6) 0.6523(3) 0.0306(18) Uiso 1.000000 R
C30 C 0.71284(15) 0.3707(6) 0.9468(4) 0.0336(18) Uani 1.000000 .
H30 H 0.73123(15) 0.3745(6) 0.9796(4) 0.040(2) Uiso 1.000000 R
C31 C 0.61297(13) 0.1233(6) 0.8206(3) 0.0227(15) Uani 1.000000 .
H31 H 0.63364(13) 0.1097(6) 0.8004(3) 0.0272(18) Uiso 1.000000 R
C32 C 0.60101(13) 0.2366(5) 0.8241(3) 0.0190(14) Uani 1.000000 .
C33 C 0.64575(13) 0.2705(5) 0.6435(3) 0.0181(13) Uani 1.000000 .
N35 N 0.63202(10) 0.3630(4) 0.6919(3) 0.0163(11) Uani 1.000000 .
C36 C 0.65921(13) 0.3616(5) 0.8513(3) 0.0207(14) Uani 1.000000 .
C37 C 0.61265(17) 0.6218(6) 0.8875(4) 0.0351(18) Uani 1.000000 .
H37 H 0.63463(17) 0.6055(6) 0.8873(4) 0.042(2) Uiso 1.000000 R
C38 C 0.64022(16) 0.0952(5) 0.5647(4) 0.0308(17) Uani 1.000000 .
H38 H 0.62739(16) 0.0340(5) 0.5437(4) 0.037(2) Uiso 1.000000 R
C40 C 0.69101(15) 0.1854(6) 0.5799(4) 0.0303(17) Uani 1.000000 .
H40 H 0.71304(15) 0.1857(6) 0.5694(4) 0.036(2) Uiso 1.000000 R
C41 C 0.59454(14) 0.0300(5) 0.8467(4) 0.0238(15) Uani 1.000000 .
H41 H 0.60240(14) -0.0479(5) 0.8436(4) 0.0285(18) Uiso 1.000000 R
C44 C 0.5687(2) 0.7298(6) 0.9389(4) 0.045(2) Uani 1.000000 .
H44 H 0.5606(2) 0.7873(6) 0.9751(4) 0.054(2) Uiso 1.000000 R
C47 C 0.52118(13) 0.3748(6) 0.6372(4) 0.0301(16) Uani 1.000000 .
H47 H 0.50888(13) 0.3091(6) 0.6533(4) 0.0361(19) Uiso 1.000000 R
C50 C 0.57113(13) 0.2572(6) 0.8558(3) 0.0236(15) Uani 1.000000 .
H50 H 0.56320(13) 0.3349(6) 0.8600(3) 0.0284(18) Uiso 1.000000 R
C51 C 0.55251(13) 0.3849(6) 0.6632(3) 0.0256(15) Uani 1.000000 .
H51 H 0.56122(13) 0.3289(6) 0.6996(3) 0.0308(18) Uiso 1.000000 R
C53 C 0.55747(13) 0.5629(6) 0.5847(3) 0.0245(16) Uani 1.000000 .
H53 H 0.56970(13) 0.6269(6) 0.5653(3) 0.0294(19) Uiso 1.000000 R
C57 C 0.68464(14) 0.4312(6) 0.8276(4) 0.0288(17) Uani 1.000000 .
H57 H 0.68374(14) 0.4752(6) 0.7786(4) 0.035(2) Uiso 1.000000 R
C58 C 0.67448(15) 0.7574(5) 0.6727(4) 0.0283(16) Uani 1.000000 .
H58 H 0.69671(15) 0.7673(5) 0.6701(4) 0.0340(19) Uiso 1.000000 R
C64 C 0.62694(14) 0.1838(5) 0.6128(4) 0.0246(15) Uani 1.000000 .
H64 H 0.60496(14) 0.1836(5) 0.6240(4) 0.0296(18) Uiso 1.000000 R
C69 C 0.62297(16) 0.8402(6) 0.6910(4) 0.0314(17) Uani 1.000000 .
H69 H 0.61008(16) 0.9075(6) 0.6984(4) 0.038(2) Uiso 1.000000 R
C72 C 0.68787(15) 0.3004(6) 0.9697(4) 0.0288(16) Uani 1.000000 .
H72 H 0.68939(15) 0.2544(6) 1.0177(4) 0.0346(19) Uiso 1.000000 R
C74 C 0.60943(14) 0.7290(5) 0.6856(3) 0.0218(14) Uani 1.000000 .
H74 H 0.58734(14) 0.7189(5) 0.6922(3) 0.0262(17) Uiso 1.000000 R
C76 C 0.52582(14) 0.5521(6) 0.5631(4) 0.0312(17) Uani 1.000000 .
H76 H 0.51643(14) 0.6108(6) 0.5299(4) 0.037(2) Uiso 1.000000 R
C77 C 0.62883(13) 0.6331(5) 0.6703(3) 0.0188(14) Uani 1.000000 .
C79 C 0.55312(15) 0.1628(6) 0.8811(4) 0.0263(16) Uani 1.000000 .
H79 H 0.53245(15) 0.1755(6) 0.9016(4) 0.0316(19) Uiso 1.000000 R
C80 C 0.67773(13) 0.2738(5) 0.6275(4) 0.0240(15) Uani 1.000000 .
H80 H 0.69046(13) 0.3352(5) 0.6487(4) 0.0288(18) Uiso 1.000000 R
C84 C 0.67232(17) 0.0977(6) 0.5480(4) 0.0372(18) Uani 1.000000 .
H84 H 0.68143(17) 0.0389(6) 0.5145(4) 0.045(2) Uiso 1.000000 R
C90 C 0.71110(15) 0.4355(6) 0.8761(4) 0.0342(17) Uani 1.000000 .
H90 H 0.72838(15) 0.4837(6) 0.8608(4) 0.041(2) Uiso 1.000000 R
C91 C 0.60031(19) 0.7038(6) 0.9410(4) 0.043(2) Uani 1.000000 .
H91 H 0.61370(19) 0.7419(6) 0.9790(4) 0.051(2) Uiso 1.000000 R
C96 C 0.66069(14) 0.2964(6) 0.9235(4) 0.0249(15) Uani 1.000000 .
H96 H 0.64324(14) 0.2501(6) 0.9403(4) 0.0299(18) Uiso 1.000000 R
C107 C 0.65536(17) 0.8515(6) 0.6854(4) 0.0354(18) Uani 1.000000 .
H107 H 0.66454(17) 0.9271(6) 0.6907(4) 0.042(2) Uiso 1.000000 R
C116 C 0.50816(14) 0.4604(6) 0.5881(4) 0.0343(18) Uani 1.000000 .
H116 H 0.48672(14) 0.4547(6) 0.5718(4) 0.041(2) Uiso 1.000000 R
Cl4 Cl 0.73823(5) -0.63442(16) 0.17229(9) 0.0545(5) Uani 1.000000 .
Cl2 Cl 0.44335(5) 0.13526(19) 1.01219(10) 0.0751(8) Uani 1.000000 .
C14 C 0.54874(17) 0.6754(6) 0.8865(4) 0.0386(19) Uani 1.000000 .
H14 H 0.52690(17) 0.6940(6) 0.8865(4) 0.046(2) Uiso 1.000000 R
C1 C 0.70018(15) 0.3337(6) 0.3766(4) 0.0339(17) Uani 1.000000 .
H1 H 0.72044(15) 0.3167(6) 0.3982(4) 0.041(2) Uiso 1.000000 R
Cl5 Cl 0.62701(4) 0.04187(13) 0.03509(8) 0.0259(4) Uani 1.000000 .
C12 C 0.56069(14) 0.2364(6) 0.4573(4) 0.0303(17) Uani 1.000000 .
H12 H 0.55944(14) 0.2851(6) 0.5040(4) 0.036(2) Uiso 1.000000 R
Cl11 Cl 0.46219(6) 0.58178(16) 0.77547(9) 0.0560(6) Uani 1.000000 .
Cl12 Cl 0.48951(4) 0.3727(2) 0.84387(9) 0.0562(6) Uani 1.000000 .
Cl13 Cl 0.42473(4) 0.42891(19) 0.87749(9) 0.0472(5) Uani 1.000000 .
C6 C 0.46216(15) 0.4873(6) 0.8581(4) 0.0362(18) Uani 1.000000 .
H6 H 0.46882(15) 0.5330(6) 0.9071(4) 0.043(2) Uiso 1.000000 R
Cl14 Cl 0.74998(5) 0.0666(2) 0.41514(10) 0.0756(7) Uani 1.000000 .
Cl15 Cl 0.79833(4) 0.10247(18) 0.29531(9) 0.0475(5) Uani 1.000000 .
Cl16 Cl 0.78803(9) -0.1263(2) 0.36290(11) 0.1333(16) Uani 1.000000 .
C3 C 0.78721(18) 0.0214(6) 0.3825(5) 0.049(2) Uani 1.000000 .
H3 H 0.80273(18) 0.0384(6) 0.4267(5) 0.059(3) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Ga 0.23696 1.61810 15.23540 6.70060 4.35910 2.96230 3.06690 0.24120 10.78050
61.41350 1.71890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Ga1 Cl8 108.88(7) . . ?
Cl10 Ga1 Cl8 109.21(7) . . ?
Cl10 Ga1 Cl3 108.84(9) . . ?
Cl2 Ga1 Cl8 111.07(7) . . ?
Cl2 Ga1 Cl3 108.32(7) . . ?
Cl2 Ga1 Cl10 110.48(9) . . ?
N14 P4 P8 38.26(15) . . ?
N16 P4 P8 39.00(16) . . ?
N16 P4 N14 77.3(2) . . ?
C18 P4 P8 113.9(2) . . ?
C18 P4 N14 94.8(2) . . ?
C18 P4 N16 123.7(2) . . ?
C65 P4 P8 111.87(19) . . ?
C65 P4 N14 94.1(2) . . ?
C65 P4 N16 120.8(2) . . ?
C65 P4 C18 115.3(3) . . ?
Cl5 P4 P8 130.02(8) . . ?
Cl5 P4 N14 168.27(17) . . ?
Cl5 P4 N16 91.02(17) . . ?
Cl5 P4 C18 91.2(2) . . ?
Cl5 P4 C65 92.4(2) . . ?
N14 P8 P4 45.56(16) . . ?
N16 P8 P4 40.28(16) . . ?
N16 P8 N14 85.8(2) . . ?
C48 P8 P4 126.9(2) . . ?
C48 P8 N14 119.4(3) . . ?
C48 P8 N16 113.1(2) . . ?
C52 P8 P4 124.3(2) . . ?
C52 P8 N14 115.9(3) . . ?
C52 P8 N16 113.2(3) . . ?
C52 P8 C48 108.0(3) . . ?
P8 N14 P4 96.2(2) . . ?
C26 N14 P4 132.2(4) . . ?
C26 N14 P8 130.0(4) . . ?
P8 N16 P4 100.7(3) . . ?
C29 N16 P4 132.8(4) . . ?
C29 N16 P8 126.4(4) . . ?
C68 C18 P4 120.1(5) . . ?
C73 C18 P4 119.0(4) . . ?
C73 C18 C68 121.0(5) . . ?
C52 C20 H20 120.0(4) . . ?
C1 C20 H20 120.0(4) . . ?
C1 C20 C52 119.9(6) . . ?
C46 C21 H21 119.8(4) . . ?
C1 C21 H21 119.8(4) . . ?
C1 C21 C46 120.4(6) . . ?
C45 C22 H22 120.0(4) . . ?
C65 C22 H22 120.0(3) . . ?
C65 C22 C45 120.0(6) . . ?
C26 C24 H24 120.6(4) . . ?
C83 C24 H24 120.6(4) . . ?
C83 C24 C26 118.9(6) . . ?
C29 C25 H25 120.5(3) . . ?
C61 C25 H25 120.5(4) . . ?
C61 C25 C29 119.1(6) . . ?
C24 C26 N14 118.9(5) . . ?
C39 C26 N14 121.5(5) . . ?
C39 C26 C24 119.5(5) . . ?
C25 C29 N16 118.8(5) . . ?
C60 C29 N16 120.5(5) . . ?
C60 C29 C25 120.7(5) . . ?
C39 C34 H34 120.6(4) . . ?
C55 C34 H34 120.6(4) . . ?
C55 C34 C39 118.9(6) . . ?
C34 C39 C26 121.4(6) . . ?
H39 C39 C26 119.3(3) . . ?
H39 C39 C34 119.3(4) . . ?
C65 C42 H42 119.9(3) . . ?
C82 C42 H42 119.9(4) . . ?
C82 C42 C65 120.2(6) . . ?
C59 C43 H43 119.6(4) . . ?
C75 C43 H43 119.6(4) . . ?
C75 C43 C59 120.8(6) . . ?
H45 C45 C22 119.8(4) . . ?
C97 C45 C22 120.4(6) . . ?
C97 C45 H45 119.8(4) . . ?
H46 C46 C21 120.0(4) . . ?
C78 C46 C21 120.0(6) . . ?
C78 C46 H46 120.0(4) . . ?
C66 C48 P8 119.9(4) . . ?
C131 C48 P8 119.7(4) . . ?
C131 C48 C66 120.4(5) . . ?
C56 C49 H49 119.7(3) . . ?
C60 C49 H49 119.7(4) . . ?
C60 C49 C56 120.6(6) . . ?
C20 C52 P8 120.4(5) . . ?
C78 C52 P8 120.4(4) . . ?
C78 C52 C20 119.2(6) . . ?
H55 C55 C34 119.7(4) . . ?
C83 C55 C34 120.6(6) . . ?
C83 C55 H55 119.7(4) . . ?
H56 C56 C49 120.4(3) . . ?
C61 C56 C49 119.3(5) . . ?
C61 C56 H56 120.4(3) . . ?
H59 C59 C43 120.1(4) . . ?
C73 C59 C43 119.9(6) . . ?
C73 C59 H59 120.1(4) . . ?
C49 C60 C29 119.8(5) . . ?
H60 C60 C29 120.1(3) . . ?
H60 C60 C49 120.1(4) . . ?
C56 C61 C25 120.4(6) . . ?
H61 C61 C25 119.8(4) . . ?
H61 C61 C56 119.8(3) . . ?
C141 C62 H62 120.3(4) . . ?
C12 C62 H62 120.3(4) . . ?
C12 C62 C141 119.5(6) . . ?
C22 C65 P4 118.3(4) . . ?
C42 C65 P4 122.5(4) . . ?
C42 C65 C22 119.1(5) . . ?
H66 C66 C48 120.3(3) . . ?
C141 C66 C48 119.4(6) . . ?
C141 C66 H66 120.3(4) . . ?
H68 C68 C18 120.4(3) . . ?
C75 C68 C18 119.3(6) . . ?
C75 C68 H68 120.4(4) . . ?
C59 C73 C18 119.0(6) . . ?
H73 C73 C18 120.5(3) . . ?
H73 C73 C59 120.5(4) . . ?
C68 C75 C43 119.8(6) . . ?
H75 C75 C43 120.1(4) . . ?
H75 C75 C68 120.1(4) . . ?
C52 C78 C46 119.9(6) . . ?
H78 C78 C46 120.0(4) . . ?
H78 C78 C52 120.0(3) . . ?
H82 C82 C42 119.9(4) . . ?
C97 C82 C42 120.2(6) . . ?
C97 C82 H82 119.9(4) . . ?
C55 C83 C24 120.7(6) . . ?
H83 C83 C24 119.7(4) . . ?
H83 C83 C55 119.7(4) . . ?
C82 C97 C45 120.1(6) . . ?
H97 C97 C45 120.0(4) . . ?
H97 C97 C82 120.0(4) . . ?
H131 C131 C48 120.5(3) . . ?
C12 C131 C48 119.0(6) . . ?
C12 C131 H131 120.5(4) . . ?
C66 C141 C62 120.7(6) . . ?
H141 C141 C62 119.7(4) . . ?
H141 C141 C66 119.7(4) . . ?
Cl1 Ga2 Cl9 110.06(7) . . ?
Cl7 Ga2 Cl9 110.34(8) . . ?
Cl7 Ga2 Cl1 109.06(7) . . ?
Cl4 Ga2 Cl9 109.46(8) . . ?
Cl4 Ga2 Cl1 107.91(7) . . ?
Cl4 Ga2 Cl7 109.96(7) . . ?
P7 P3 Cl6 130.07(8) . . ?
C13 P3 Cl6 91.90(19) . . ?
C13 P3 P7 111.92(19) . . ?
N15 P3 Cl6 167.84(16) . . ?
N15 P3 P7 37.97(14) . . ?
N15 P3 C13 96.0(2) . . ?
N35 P3 Cl6 91.01(16) . . ?
N35 P3 P7 39.07(15) . . ?
N35 P3 C13 120.1(2) . . ?
N35 P3 N15 77.0(2) . . ?
C77 P3 Cl6 91.43(18) . . ?
C77 P3 P7 113.11(18) . . ?
C77 P3 C13 116.6(3) . . ?
C77 P3 N15 93.3(2) . . ?
C77 P3 N35 123.1(2) . . ?
N15 P7 P3 45.79(16) . . ?
C32 P7 P3 124.59(18) . . ?
C32 P7 N15 115.1(3) . . ?
N35 P7 P3 40.11(15) . . ?
N35 P7 N15 85.9(2) . . ?
N35 P7 C32 115.2(3) . . ?
C36 P7 P3 126.5(2) . . ?
C36 P7 N15 119.3(3) . . ?
C36 P7 C32 108.3(3) . . ?
C36 P7 N35 111.8(2) . . ?
C51 C13 P3 119.2(4) . . ?
C53 C13 P3 120.8(4) . . ?
C53 C13 C51 120.0(5) . . ?
P7 N15 P3 96.2(2) . . ?
C19 N15 P3 131.6(4) . . ?
C19 N15 P7 130.8(4) . . ?
C27 C19 N15 119.1(5) . . ?
C37 C19 N15 120.7(5) . . ?
C37 C19 C27 120.1(6) . . ?
C41 C23 H23 119.5(4) . . ?
C79 C23 H23 119.5(4) . . ?
C79 C23 C41 121.0(6) . . ?
H27 C27 C19 120.2(4) . . ?
C14 C27 C19 119.7(6) . . ?
C14 C27 H27 120.2(4) . . ?
C58 C28 H28 120.3(4) . . ?
C77 C28 H28 120.3(4) . . ?
C77 C28 C58 119.4(6) . . ?
C72 C30 H30 120.0(4) . . ?
C90 C30 H30 120.0(4) . . ?
C90 C30 C72 120.1(6) . . ?
C32 C31 H31 120.2(3) . . ?
C41 C31 H31 120.2(4) . . ?
C41 C31 C32 119.6(5) . . ?
C31 C32 P7 120.7(4) . . ?
C50 C32 P7 118.8(5) . . ?
C50 C32 C31 120.4(6) . . ?
C64 C33 N35 119.8(5) . . ?
C80 C33 N35 118.7(5) . . ?
C80 C33 C64 121.5(5) . . ?
P7 N35 P3 100.8(2) . . ?
C33 N35 P3 131.1(4) . . ?
C33 N35 P7 126.7(4) . . ?
C57 C36 P7 120.3(5) . . ?
C96 C36 P7 119.4(5) . . ?
C96 C36 C57 120.3(5) . . ?
H37 C37 C19 120.3(4) . . ?
C91 C37 C19 119.4(7) . . ?
C91 C37 H37 120.3(4) . . ?
C64 C38 H38 120.3(4) . . ?
C84 C38 H38 120.3(4) . . ?
C84 C38 C64 119.4(6) . . ?
C80 C40 H40 119.8(4) . . ?
C84 C40 H40 119.8(4) . . ?
C84 C40 C80 120.4(6) . . ?
C31 C41 C23 119.6(6) . . ?
H41 C41 C23 120.2(4) . . ?
H41 C41 C31 120.2(4) . . ?
C91 C44 H44 119.1(4) . . ?
C14 C44 H44 119.1(4) . . ?
C14 C44 C91 121.7(7) . . ?
C51 C47 H47 120.0(4) . . ?
C116 C47 H47 120.0(4) . . ?
C116 C47 C51 119.9(6) . . ?
H50 C50 C32 120.5(4) . . ?
C79 C50 C32 119.0(6) . . ?
C79 C50 H50 120.5(4) . . ?
C47 C51 C13 119.2(6) . . ?
H51 C51 C13 120.4(3) . . ?
H51 C51 C47 120.4(4) . . ?
H53 C53 C13 120.6(3) . . ?
C76 C53 C13 118.9(6) . . ?
C76 C53 H53 120.6(4) . . ?
H57 C57 C36 120.4(4) . . ?
C90 C57 C36 119.1(6) . . ?
C90 C57 H57 120.4(4) . . ?
H58 C58 C28 120.3(4) . . ?
C107 C58 C28 119.4(6) . . ?
C107 C58 H58 120.3(4) . . ?
C38 C64 C33 119.7(6) . . ?
H64 C64 C33 120.2(3) . . ?
H64 C64 C38 120.2(4) . . ?
C74 C69 H69 120.4(4) . . ?
C107 C69 H69 120.4(4) . . ?
C107 C69 C74 119.3(6) . . ?
H72 C72 C30 119.7(4) . . ?
C96 C72 C30 120.5(6) . . ?
C96 C72 H72 119.7(4) . . ?
H74 C74 C69 120.6(4) . . ?
C77 C74 C69 118.9(6) . . ?
C77 C74 H74 120.6(3) . . ?
H76 C76 C53 119.2(4) . . ?
C116 C76 C53 121.6(6) . . ?
C116 C76 H76 119.2(4) . . ?
C28 C77 P3 119.2(4) . . ?
C74 C77 P3 119.8(4) . . ?
C74 C77 C28 121.0(5) . . ?
C50 C79 C23 120.3(6) . . ?
H79 C79 C23 119.8(4) . . ?
H79 C79 C50 119.8(4) . . ?
C40 C80 C33 118.9(6) . . ?
H80 C80 C33 120.6(3) . . ?
H80 C80 C40 120.6(4) . . ?
C40 C84 C38 120.2(6) . . ?
H84 C84 C38 119.9(4) . . ?
H84 C84 C40 119.9(4) . . ?
C57 C90 C30 120.9(6) . . ?
H90 C90 C30 119.5(4) . . ?
H90 C90 C57 119.5(4) . . ?
C44 C91 C37 119.9(7) . . ?
H91 C91 C37 120.0(4) . . ?
H91 C91 C44 120.0(4) . . ?
C72 C96 C36 119.1(6) . . ?
H96 C96 C36 120.5(3) . . ?
H96 C96 C72 120.5(4) . . ?
C69 C107 C58 121.9(6) . . ?
H107 C107 C58 119.0(4) . . ?
H107 C107 C69 119.0(4) . . ?
C76 C116 C47 120.2(6) . . ?
H116 C116 C47 119.9(4) . . ?
H116 C116 C76 119.9(4) . . ?
C44 C14 C27 119.1(6) . . ?
H14 C14 C27 120.4(4) . . ?
H14 C14 C44 120.4(4) . . ?
C21 C1 C20 120.6(6) . . ?
H1 C1 C20 119.7(4) . . ?
H1 C1 C21 119.7(4) . . ?
C131 C12 C62 121.0(6) . . ?
H12 C12 C62 119.5(4) . . ?
H12 C12 C131 119.5(4) . . ?
Cl12 C6 Cl11 110.8(4) . . ?
Cl13 C6 Cl11 112.3(4) . . ?
Cl13 C6 Cl12 109.8(4) . . ?
H6 C6 Cl11 107.9(2) . . ?
H6 C6 Cl12 107.9(2) . . ?
H6 C6 Cl13 107.9(2) . . ?
Cl15 C3 Cl14 109.6(4) . . ?
Cl16 C3 Cl14 111.5(5) . . ?
Cl16 C3 Cl15 110.8(4) . . ?
H3 C3 Cl14 108.3(3) . . ?
H3 C3 Cl15 108.3(3) . . ?
H3 C3 Cl16 108.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl8 2.1621(16) . ?
Ga1 Cl3 2.1684(17) . ?
Ga1 Cl10 2.1459(19) . ?
Ga1 Cl2 2.1556(17) . ?
P4 P8 2.605(2) . ?
P4 N14 1.871(4) . ?
P4 N16 1.714(5) . ?
P4 C18 1.810(5) . ?
P4 C65 1.802(5) . ?
P4 Cl5 2.1958(18) . ?
P8 N14 1.623(5) . ?
P8 N16 1.669(5) . ?
P8 C48 1.784(6) . ?
P8 C52 1.781(6) . ?
N14 C26 1.445(7) . ?
N16 C29 1.447(7) . ?
C18 C68 1.389(8) . ?
C18 C73 1.388(8) . ?
C20 H20 0.9500 . ?
C20 C52 1.380(8) . ?
C20 C1 1.386(9) . ?
C21 H21 0.9500 . ?
C21 C46 1.372(9) . ?
C21 C1 1.362(9) . ?
C22 H22 0.9500 . ?
C22 C45 1.375(8) . ?
C22 C65 1.402(8) . ?
C24 H24 0.9500 . ?
C24 C26 1.397(8) . ?
C24 C83 1.399(8) . ?
C25 H25 0.9500 . ?
C25 C29 1.391(8) . ?
C25 C61 1.383(8) . ?
C26 C39 1.383(8) . ?
C29 C60 1.377(7) . ?
C34 H34 0.9500 . ?
C34 C39 1.375(8) . ?
C34 C55 1.394(8) . ?
C39 H39 0.9500 . ?
C42 H42 0.9500 . ?
C42 C65 1.377(8) . ?
C42 C82 1.380(8) . ?
C43 H43 0.9500 . ?
C43 C59 1.392(9) . ?
C43 C75 1.370(9) . ?
C45 H45 0.9500 . ?
C45 C97 1.366(9) . ?
C46 H46 0.9500 . ?
C46 C78 1.384(8) . ?
C48 C66 1.395(8) . ?
C48 C131 1.391(8) . ?
C49 H49 0.9500 . ?
C49 C56 1.387(8) . ?
C49 C60 1.373(8) . ?
C52 C78 1.399(8) . ?
C55 H55 0.9500 . ?
C55 C83 1.363(8) . ?
C56 H56 0.9500 . ?
C56 C61 1.391(8) . ?
C59 H59 0.9500 . ?
C59 C73 1.399(8) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C141 1.391(9) . ?
C62 C12 1.378(9) . ?
C66 H66 0.9500 . ?
C66 C141 1.376(8) . ?
C68 H68 0.9500 . ?
C68 C75 1.401(8) . ?
C73 H73 0.9500 . ?
C75 H75 0.9500 . ?
C78 H78 0.9500 . ?
C82 H82 0.9500 . ?
C82 C97 1.381(9) . ?
C83 H83 0.9500 . ?
C97 H97 0.9500 . ?
C131 H131 0.9500 . ?
C131 C12 1.386(8) . ?
C141 H141 0.9500 . ?
Ga2 Cl9 2.1591(17) . ?
Ga2 Cl1 2.1709(16) . ?
Ga2 Cl7 2.1648(17) . ?
Ga2 Cl4 2.1698(19) . ?
P3 Cl6 2.1745(18) . ?
P3 P7 2.618(2) . ?
P3 C13 1.810(5) . ?
P3 N15 1.887(4) . ?
P3 N35 1.717(5) . ?
P3 C77 1.811(6) . ?
P7 N15 1.620(5) . ?
P7 C32 1.782(6) . ?
P7 N35 1.680(5) . ?
P7 C36 1.778(6) . ?
C13 C51 1.400(8) . ?
C13 C53 1.389(8) . ?
N15 C19 1.441(7) . ?
C19 C27 1.385(8) . ?
C19 C37 1.390(9) . ?
C23 H23 0.9500 . ?
C23 C41 1.370(9) . ?
C23 C79 1.372(9) . ?
C27 H27 0.9500 . ?
C27 C14 1.405(9) . ?
C28 H28 0.9500 . ?
C28 C58 1.395(8) . ?
C28 C77 1.384(8) . ?
C30 H30 0.9500 . ?
C30 C72 1.381(9) . ?
C30 C90 1.379(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(8) . ?
C31 C41 1.388(8) . ?
C32 C50 1.390(8) . ?
C33 N35 1.445(7) . ?
C33 C64 1.367(8) . ?
C33 C80 1.382(7) . ?
C36 C57 1.394(8) . ?
C36 C96 1.403(8) . ?
C37 H37 0.9500 . ?
C37 C91 1.387(9) . ?
C38 H38 0.9500 . ?
C38 C64 1.401(8) . ?
C38 C84 1.389(9) . ?
C40 H40 0.9500 . ?
C40 C80 1.395(8) . ?
C40 C84 1.380(9) . ?
C41 H41 0.9500 . ?
C44 H44 0.9500 . ?
C44 C91 1.372(10) . ?
C44 C14 1.359(10) . ?
C47 H47 0.9500 . ?
C47 C51 1.400(8) . ?
C47 C116 1.383(9) . ?
C50 H50 0.9500 . ?
C50 C79 1.384(8) . ?
C51 H51 0.9500 . ?
C53 H53 0.9500 . ?
C53 C76 1.394(8) . ?
C57 H57 0.9500 . ?
C57 C90 1.379(8) . ?
C58 H58 0.9500 . ?
C58 C107 1.361(9) . ?
C64 H64 0.9500 . ?
C69 H69 0.9500 . ?
C69 C74 1.395(8) . ?
C69 C107 1.382(9) . ?
C72 H72 0.9500 . ?
C72 C96 1.382(8) . ?
C74 H74 0.9500 . ?
C74 C77 1.391(8) . ?
C76 H76 0.9500 . ?
C76 C116 1.350(9) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C84 H84 0.9500 . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C96 H96 0.9500 . ?
C107 H107 0.9500 . ?
C116 H116 0.9500 . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C12 H12 0.9500 . ?
Cl11 C6 1.735(7) . ?
Cl12 C6 1.763(7) . ?
Cl13 C6 1.750(7) . ?
C6 H6 1.0000 . ?
Cl14 C3 1.746(8) . ?
Cl15 C3 1.770(8) . ?
Cl16 C3 1.715(8) . ?
C3 H3 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P4 P8 N14 C26 -166.4(3) . . . . ?
P4 P8 N16 C29 -176.1(3) . . . . ?
P4 N14 P8 N16 0.2(2) . . . . ?
P4 N14 P8 C48 114.4(3) . . . . ?
P4 N14 P8 C52 -113.7(2) . . . . ?
P4 N14 C26 C24 72.8(5) . . . . ?
P4 N14 C26 C39 -104.0(5) . . . . ?
P4 N16 P8 N14 -0.2(2) . . . . ?
P4 N16 P8 C48 -120.5(3) . . . . ?
P4 N16 P8 C52 116.2(3) . . . . ?
P4 N16 C29 C25 89.9(5) . . . . ?
P4 N16 C29 C60 -91.9(5) . . . . ?
P4 C18 C68 C75 -174.4(5) . . . . ?
P4 C18 C73 C59 176.8(5) . . . . ?
P4 C65 C22 C45 -178.1(5) . . . . ?
P4 C65 C42 C82 -179.8(5) . . . . ?
P8 N14 C26 C24 -125.6(5) . . . . ?
P8 N14 C26 C39 57.6(5) . . . . ?
P8 N16 C29 C25 -95.3(5) . . . . ?
P8 N16 C29 C60 82.9(5) . . . . ?
P8 C48 C66 C141 178.5(5) . . . . ?
P8 C48 C131 C12 -179.7(5) . . . . ?
P8 C52 C20 C1 179.3(5) . . . . ?
P8 C52 C78 C46 -179.2(5) . . . . ?
N14 C26 C24 C83 -177.9(5) . . . . ?
N14 C26 C39 C34 177.1(6) . . . . ?
N16 C29 C25 C61 178.4(5) . . . . ?
N16 C29 C60 C49 -178.8(5) . . . . ?
C18 C68 C75 C43 -5.4(7) . . . . ?
C18 C73 C59 C43 0.5(7) . . . . ?
C20 C52 C78 C46 -0.0(7) . . . . ?
C20 C1 C21 C46 0.5(8) . . . . ?
C21 C46 C78 C52 0.2(7) . . . . ?
C22 C45 C97 C82 1.4(7) . . . . ?
C22 C65 C42 C82 1.9(7) . . . . ?
C24 C26 C39 C34 0.3(7) . . . . ?
C24 C83 C55 C34 1.8(8) . . . . ?
C25 C29 C60 C49 -0.5(7) . . . . ?
C25 C61 C56 C49 -2.5(7) . . . . ?
C26 C39 C34 C55 1.4(7) . . . . ?
C29 C60 C49 C56 -0.6(7) . . . . ?
C42 C82 C97 C45 0.9(7) . . . . ?
C48 C66 C141 C62 0.2(7) . . . . ?
C48 C131 C12 C62 2.1(7) . . . . ?
P3 P7 N15 C19 -167.5(3) . . . . ?
P3 P7 N35 C33 -167.5(3) . . . . ?
P3 C13 C51 C47 -176.8(4) . . . . ?
P3 C13 C53 C76 179.5(5) . . . . ?
P3 N15 P7 C32 -114.7(2) . . . . ?
P3 N15 P7 N35 1.2(2) . . . . ?
P3 N15 P7 C36 113.9(3) . . . . ?
P3 N15 C19 C27 72.2(5) . . . . ?
P3 N15 C19 C37 -104.2(5) . . . . ?
P3 N35 P7 N15 -1.3(2) . . . . ?
P3 N35 P7 C32 114.6(3) . . . . ?
P3 N35 P7 C36 -121.3(3) . . . . ?
P3 N35 C33 C64 -79.7(5) . . . . ?
P3 N35 C33 C80 98.6(5) . . . . ?
P3 C77 C28 C58 -176.3(4) . . . . ?
P3 C77 C74 C69 179.2(4) . . . . ?
P7 N15 C19 C27 -124.5(6) . . . . ?
P7 N15 C19 C37 59.1(6) . . . . ?
P7 C32 C31 C41 179.4(4) . . . . ?
P7 C32 C50 C79 -179.8(4) . . . . ?
P7 N35 C33 C64 83.9(5) . . . . ?
P7 N35 C33 C80 -97.7(5) . . . . ?
P7 C36 C57 C90 177.7(5) . . . . ?
P7 C36 C96 C72 -179.3(5) . . . . ?
C13 C51 C47 C116 -3.8(7) . . . . ?
C13 C53 C76 C116 -1.7(7) . . . . ?
N15 C19 C27 C14 -178.8(6) . . . . ?
N15 C19 C37 C91 179.2(6) . . . . ?
C19 C27 C14 C44 1.2(7) . . . . ?
C19 C37 C91 C44 -2.3(8) . . . . ?
C23 C41 C31 C32 -1.0(7) . . . . ?
C23 C79 C50 C32 1.6(7) . . . . ?
C27 C14 C44 C91 -0.7(8) . . . . ?
C28 C58 C107 C69 1.2(7) . . . . ?
C28 C77 C74 C69 2.3(7) . . . . ?
C30 C72 C96 C36 2.2(7) . . . . ?
C30 C90 C57 C36 1.0(8) . . . . ?
C31 C32 C50 C79 -2.2(6) . . . . ?
C33 C64 C38 C84 -0.9(7) . . . . ?
C33 C80 C40 C84 1.3(7) . . . . ?
C37 C91 C44 C14 1.3(8) . . . . ?
C38 C84 C40 C80 -1.6(7) . . . . ?
C47 C116 C76 C53 0.9(7) . . . . ?
C58 C107 C69 C74 1.8(7) . . . . ?
